7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine

C112H103F4IN24O16S3 — CID 159899863

About 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine

7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine (PubChem CID 159899863) has the molecular formula C112H103F4IN24O16S3 and a molecular weight of 2340.30 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine
• PubChem CID: 159899863
• Molecular Formula: C112H103F4IN24O16S3
• Molecular Weight: 2340.30 g/mol
• Exact Mass: 2338.61
• IUPAC Name: 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine
• SMILES: COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C(O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)n2)cn1.COc1ccc(Nc2ccc(Cc3c[nH]c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(Nc2ccc(Cc3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.O=S(=O)(c1ccccc1)n1cc(I)c2c(C3CC3)ncnc21
• InChI: InChI=1S/C32H31FN6O6S.C27H23FN6O3S.C21H19FN6O.C17H18FN3O4.C15H12IN3O2S/c1-32(2,3)45-31(41)39(20-12-15-25(44-4)34-16-20)24-14-13-22(29(33)37-24)28(40)23-17-38(46(42,43)21-8-6-5-7-9-21)30-26(23)27(19-10-11-19)35-18-36-30;1-37-23-12-10-20(14-29-23)32-22-11-9-18(26(28)33-22)13-19-15-34(38(35,36)21-5-3-2-4-6-21)27-24(19)25(17-7-8-17)30-16-31-27;1-29-17-7-5-15(10-23-17)27-16-6-4-13(20(22)28-16)8-14-9-24-21-18(14)19(12-2-3-12)25-11-26-21;1-17(2,3)25-16(23)21(12-6-8-14(24-4)19-9-12)13-7-5-11(10-22)15(18)20-13;16-12-8-19(22(20,21)11-4-2-1-3-5-11)15-13(12)14(10-6-7-10)17-9-18-15/h5-9,12-19,28,40H,10-11H2,1-4H3;2-6,9-12,14-17H,7-8,13H2,1H3,(H,32,33);4-7,9-12H,2-3,8H2,1H3,(H,27,28)(H,24,25,26);5-10H,1-4H3;1-5,8-10H,6-7H2
• InChIKey: NVUUNZDYWRKNIE-UHFFFAOYSA-N
• XLogP: 21.22
• TPSA: 496.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.30
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?

The IUPAC name of 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine (CID 159899863) is 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine.

What is the SMILES notation for 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?

The canonical SMILES for 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine is COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C(O)c3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)n2)cn1.COc1ccc(Nc2ccc(Cc3c[nH]c4ncnc(C5CC5)c34)c(F)n2)cn1.COc1ccc(Nc2ccc(Cc3cn(S(=O)(=O)c4ccccc4)c4ncnc(C5CC5)c34)c(F)n2)cn1.O=S(=O)(c1ccccc1)n1cc(I)c2c(C3CC3)ncnc21.

What is the InChIKey of 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?

The InChIKey is NVUUNZDYWRKNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O6S.C27H23FN6O3S.C21H19FN6O.C17H18FN3O4.C15H12IN3O2S/c1-32(2,3)45-31(41)39(20-12-15-25(44-4)34-16-20)24-14-13-22(29(33)37-24)28(40)23-17-38(46(42,43)21-8-6-5-7-9-21)30-26(23)27(19-10-11-19)35-18-36-30;1-37-23-12-10-20(14-29-23)32-22-11-9-18(26(28)33-22)13-19-15-34(38(35,36)21-5-3-2-4-6-21)27-24(19)25(17-7-8-17)30-16-31-27;1-29-17-7-5-15(10-23-17)27-16-6-4-13(20(22)28-16)8-14-9-24-21-18(14)19(12-2-3-12)25-11-26-21;1-17(2,3)25-16(23)21(12-6-8-14(24-4)19-9-12)13-7-5-11(10-22)15(18)20-13;16-12-8-19(22(20,21)11-4-2-1-3-5-11)15-13(12)14(10-6-7-10)17-9-18-15/h5-9,12-19,28,40H,10-11H2,1-4H3;2-6,9-12,14-17H,7-8,13H2,1H3,(H,32,33);4-7,9-12H,2-3,8H2,1H3,(H,27,28)(H,24,25,26);5-10H,1-4H3;1-5,8-10H,6-7H2.

What are the key properties of 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine?

7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine has a molecular weight of 2340.30 g/mol, XLogP of 21.22, 29 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-4-cyclopropyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine;tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methoxy-3-pyridinyl)carbamate;tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methoxy-3-pyridinyl)carbamate;5-[(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-6-fluoro-N-(6-methoxy-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 159899863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).